#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231416.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2231416_Fobs loop_ _publ_author_name 'Rivera, Augusto' 'Quiroga, Diego' 'R\'ios-Motta, Jaime' 'Fejfarov\'a, Karla' 'Du\n-butyl 4,4'-dihydroxy-3,3'-{[(3aRS,7aRS)-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene)}dibenzoate ; _journal_coeditor_code BT5598 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2297 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 95.077(2) _cell_angle_gamma 90 _cell_length_a 15.4471(3) _cell_length_b 8.8103(2) _cell_length_c 20.9374(4) _exptl_crystal_F_000 1160 _reflns_d_resolution_high 0.8362 _cod_data_source_file bt5598Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.34 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 35.10 59.11 6.02 o 4 0 0 2697.93 2426.28 49.88 o 6 0 0 3653.26 3742.89 79.15 o 8 0 0 1037.06 1020.72 38.34 o 10 0 0 3271.40 3336.87 36.76 o 12 0 0 1235.07 1210.04 24.78 o 14 0 0 102.35 71.91 8.38 o 16 0 0 875.57 897.87 26.90 o 18 0 0 261.03 264.49 14.66 o 1 1 0 5390.78 5361.57 36.10 o 3 1 0 20893.80 22186.80 96.93 o 5 1 0 12270.70 11204.20 92.73 o 7 1 0 363.89 342.85 17.50 o 9 1 0 1123.69 1254.92 15.41 o 11 1 0 734.25 743.20 13.80 o 13 1 0 2824.32 2996.79 36.60 o 15 1 0 404.30 392.29 13.39 o 17 1 0 746.46 743.64 15.48 o 0 2 0 2142.64 2002.09 28.24 o 2 2 0 426.30 432.62 17.43 o 4 2 0 228.41 238.95 15.98 o 6 2 0 8615.87 9178.39 105.93 o 8 2 0 618.29 652.09 25.00 o 10 2 0 1329.59 1416.53 16.10 o 12 2 0 179.90 166.78 8.91 o 14 2 0 58.56 54.73 6.42 o 16 2 0 40.21 58.39 5.25 o 18 2 0 226.93 214.38 17.48 o 1 3 0 4400.78 4007.27 50.19 o 3 3 0 1084.49 1037.75 26.70 o 5 3 0 8197.33 8630.82 107.13 o 7 3 0 448.96 357.97 14.24 o 9 3 0 79.35 82.44 4.52 o 11 3 0 6.66 7.46 3.50 < 13 3 0 85.00 99.99 8.11 o 15 3 0 1.16 2.02 4.29 < 17 3 0 26.37 14.90 3.91 o 0 4 0 1031.34 1062.67 30.94 o 2 4 0 2811.37 2709.11 47.64 o 4 4 0 2611.66 2452.15 42.16 o 6 4 0 10.85 17.79 4.40 o 8 4 0 716.99 764.97 12.85 o 10 4 0 974.47 993.81 16.52 o 12 4 0 107.86 132.03 7.77 o 14 4 0 145.67 121.04 8.30 o 16 4 0 12.08 7.48 3.86 < 1 5 0 81.25 106.48 9.74 o 3 5 0 5838.08 5981.12 45.45 o 5 5 0 1140.41 1049.45 20.52 o 7 5 0 64.63 50.19 4.47 o 9 5 0 918.48 853.15 15.74 o 11 5 0 91.66 70.20 7.02 o 13 5 0 309.53 277.22 12.83 o 15 5 0 40.49 30.95 5.34 o 0 6 0 18.56 15.64 6.50 < 2 6 0 203.76 205.11 9.65 o 4 6 0 67.05 72.78 6.64 o 6 6 0 405.13 416.79 14.83 o 8 6 0 98.77 100.52 6.61 o 10 6 0 29.13 60.07 7.50 o 12 6 0 27.73 33.89 5.48 o 14 6 0 34.72 32.07 4.92 o 1 7 0 506.52 543.37 18.10 o 3 7 0 5513.44 5640.27 54.09 o 5 7 0 1316.83 1386.89 26.63 o 7 7 0 608.64 630.99 16.34 o 9 7 0 404.95 449.38 16.91 o 11 7 0 561.42 560.84 14.12 o 13 7 0 306.02 312.81 17.32 o 0 8 0 5490.50 5887.69 89.23 o 2 8 0 7242.90 7590.17 71.86 o 4 8 0 824.64 841.65 24.56 o 6 8 0 175.54 167.89 12.76 o 8 8 0 149.73 137.38 9.25 o 10 8 0 18.94 22.31 3.87 o 1 9 0 161.70 163.17 12.55 o 3 9 0 167.12 140.19 10.33 o 5 9 0 746.24 791.00 19.56 o 7 9 0 221.82 223.13 8.71 o 9 9 0 0.45 -6.64 3.25 < 2 10 0 196.88 183.87 20.93 o 4 10 0 90.14 79.96 9.32 o -17 1 1 924.98 942.50 17.50 o -15 1 1 1457.30 1544.09 23.70 o -13 1 1 609.89 633.89 14.86 o -11 1 1 46.23 58.69 5.15 o -9 1 1 264.66 303.06 9.32 o -7 1 1 2392.58 2443.86 42.05 o -5 1 1 191.11 185.00 13.88 o -3 1 1 14657.90 13911.70 84.28 o -1 1 1 1844.68 1673.19 17.10 o 1 1 1 10206.80 10405.00 53.87 o 3 1 1 5288.11 4932.38 50.74 o 5 1 1 2668.21 2421.61 47.18 o 7 1 1 77.22 74.77 11.08 o 9 1 1 2917.07 3257.85 23.69 o 11 1 1 2039.03 2079.08 23.50 o 13 1 1 39.95 34.61 6.31 o 15 1 1 407.88 408.59 12.99 o 17 1 1 314.10 309.88 9.51 o -18 2 1 43.62 47.01 5.21 o -16 2 1 97.01 91.02 6.87 o -14 2 1 258.91 240.79 10.68 o -12 2 1 315.11 306.50 9.86 o -10 2 1 2709.16 2810.73 23.55 o -8 2 1 18927.90 20180.90 158.91 o -6 2 1 1190.96 1169.67 38.74 o -4 2 1 1415.02 1232.50 33.50 o -2 2 1 91.99 63.56 5.80 o 0 2 1 10855.00 10307.40 56.04 o 2 2 1 9998.63 8975.00 74.82 o 4 2 1 322.37 363.86 19.44 o 6 2 1 16.11 132.16 17.15 o 8 2 1 1110.74 1046.14 17.05 o 10 2 1 0.19 4.61 3.51 < 12 2 1 610.70 625.01 14.03 o 14 2 1 35.86 23.89 5.71 o 16 2 1 7.61 13.19 3.21 o -17 3 1 67.11 51.69 5.84 o -15 3 1 80.66 84.94 7.36 o -13 3 1 432.13 475.91 14.44 o -11 3 1 356.97 370.78 9.32 o -9 3 1 3100.35 3200.79 26.24 o -7 3 1 2110.35 2334.07 38.89 o -5 3 1 7318.16 7883.39 102.44 o -3 3 1 7094.01 6537.97 75.07 o -1 3 1 120.20 111.20 7.91 o 1 3 1 826.53 720.82 18.15 o 3 3 1 509.36 568.88 20.26 o 5 3 1 3998.63 4476.52 57.97 o 7 3 1 840.93 796.92 17.62 o 9 3 1 70.71 67.31 4.01 o 11 3 1 42.28 39.92 4.76 o 13 3 1 24.22 34.39 5.56 o 15 3 1 208.78 160.08 8.18 o 17 3 1 45.61 41.35 4.39 o -16 4 1 48.88 55.58 4.77 o -14 4 1 513.03 467.30 16.07 o -12 4 1 10.96 11.03 6.02 < -10 4 1 194.32 201.95 7.87 o -8 4 1 946.36 963.68 14.30 o -6 4 1 2720.17 2808.45 30.62 o -4 4 1 102.25 148.72 9.83 o -2 4 1 38.50 34.11 7.79 o 0 4 1 5305.85 5059.24 51.48 o 2 4 1 1360.08 1498.90 36.67 o 4 4 1 628.45 592.24 21.57 o 6 4 1 167.15 142.82 7.82 o 8 4 1 6.87 7.04 3.42 < 10 4 1 454.95 413.92 12.63 o 12 4 1 783.23 788.77 16.89 o 14 4 1 56.99 60.71 6.51 o 16 4 1 47.38 35.28 5.71 o -15 5 1 141.65 170.26 9.53 o -13 5 1 3.48 10.42 5.32 < -11 5 1 1051.32 1008.06 18.80 o -9 5 1 546.16 508.52 13.12 o -7 5 1 689.74 679.72 13.59 o -5 5 1 3014.78 3158.97 34.44 o -3 5 1 342.02 393.48 12.97 o -1 5 1 70.68 41.45 7.35 o 1 5 1 432.82 467.51 17.64 o 3 5 1 1863.71 1899.19 23.74 o 5 5 1 24.19 42.54 5.91 o 7 5 1 41.23 37.90 5.08 o 9 5 1 12.21 8.48 4.30 < 11 5 1 143.78 150.49 9.29 o 13 5 1 96.38 96.59 8.56 o 15 5 1 107.52 94.39 7.69 o -14 6 1 6.78 9.21 4.62 < -12 6 1 85.35 90.81 6.90 o -10 6 1 6425.59 6303.32 46.48 o -8 6 1 14.79 4.37 4.05 < -6 6 1 2208.33 2404.87 32.96 o -4 6 1 13.29 28.03 4.89 o -2 6 1 19.53 22.01 4.98 o 0 6 1 3420.51 3654.82 38.46 o 2 6 1 321.46 327.05 10.97 o 4 6 1 3068.71 3127.26 34.45 o 6 6 1 15.52 13.70 4.53 o 8 6 1 10.40 7.10 4.91 < 10 6 1 20.29 33.78 5.89 o 12 6 1 373.23 371.79 12.80 o 14 6 1 2.34 0.76 4.36 < -13 7 1 2621.69 2783.22 48.93 o -11 7 1 143.04 152.09 8.36 o -9 7 1 712.09 744.00 19.07 o -7 7 1 4.62 10.57 4.30 < -5 7 1 4290.20 4346.27 42.38 o -3 7 1 83.91 78.22 9.78 o -1 7 1 636.80 620.99 17.70 o 1 7 1 3718.02 3756.36 41.97 o 3 7 1 5273.38 5575.33 51.58 o 5 7 1 633.26 642.22 18.60 o 7 7 1 1343.26 1393.50 22.20 o 9 7 1 1460.50 1534.81 30.00 o 11 7 1 437.04 438.22 12.55 o 13 7 1 361.37 379.40 18.81 o -10 8 1 331.18 374.76 10.01 o -8 8 1 12.87 24.18 4.83 o -6 8 1 1.36 -7.68 4.70 < -4 8 1 46.72 54.37 9.25 o -2 8 1 4166.24 4546.12 45.58 o 0 8 1 1200.93 1302.51 30.46 o 2 8 1 30.84 37.05 8.14 o 4 8 1 0.02 5.29 7.34 < 6 8 1 407.77 410.09 12.98 o 8 8 1 22.69 24.30 4.97 o 10 8 1 44.13 59.65 4.97 o -9 9 1 8.65 11.66 3.49 o -7 9 1 0.45 -4.61 3.31 < -5 9 1 553.21 555.19 16.78 o -3 9 1 56.42 53.35 8.09 o -1 9 1 1561.92 1588.40 36.88 o 1 9 1 53.72 62.12 9.29 o 3 9 1 92.96 96.64 7.78 o 5 9 1 103.75 118.14 8.54 o 7 9 1 0.01 -1.65 3.93 < 9 9 1 20.44 35.80 7.53 o -4 10 1 303.70 337.26 13.32 o -2 10 1 186.82 183.59 19.41 o 2 10 1 23.83 26.68 6.64 o 4 10 1 133.15 152.30 12.12 o -18 0 2 2047.34 1956.60 38.32 o -16 0 2 4986.99 5326.42 62.80 o -14 0 2 401.90 393.02 17.79 o -12 0 2 1077.34 1117.67 26.45 o -10 0 2 1286.63 1234.06 24.48 o -8 0 2 303.95 372.85 22.18 o -6 0 2 5223.96 5411.87 80.47 o -4 0 2 52429.20 49675.90 166.54 o 0 0 2 899.74 875.47 18.08 o 2 0 2 3441.75 3170.81 52.44 o 4 0 2 4538.05 4015.85 76.49 o 6 0 2 673.10 586.68 37.63 o 8 0 2 8474.48 8744.94 113.43 o 10 0 2 6355.23 6729.86 44.79 o 12 0 2 1896.25 1920.77 34.08 o 14 0 2 818.52 908.49 25.31 o 16 0 2 2288.30 2284.06 36.53 o 18 0 2 3473.84 3490.00 69.53 o -17 1 2 860.11 841.49 18.18 o -15 1 2 3626.73 3811.00 39.29 o -13 1 2 146.75 166.60 8.88 o -11 1 2 2283.92 2254.50 25.19 o -9 1 2 944.96 932.77 17.07 o -7 1 2 815.13 724.69 23.87 o -5 1 2 2119.26 2213.53 33.92 o -3 1 2 891.28 811.37 21.34 o -1 1 2 3194.00 2978.35 24.42 o 1 1 2 8273.05 7689.72 48.44 o 3 1 2 26189.40 25397.60 117.83 o 5 1 2 1210.09 1260.29 28.37 o 7 1 2 7323.53 7433.66 64.58 o 9 1 2 1302.22 1454.68 15.50 o 11 1 2 1131.51 1164.21 16.63 o 13 1 2 133.75 124.25 8.84 o 15 1 2 0.12 -2.53 4.16 < 17 1 2 418.44 430.11 10.62 o -18 2 2 6.50 -3.45 3.51 < -16 2 2 173.73 155.22 9.09 o -14 2 2 24.99 35.01 5.62 o -12 2 2 264.68 236.54 8.78 o -10 2 2 559.73 689.84 13.15 o -8 2 2 733.03 752.46 21.86 o -6 2 2 7.67 -0.71 10.28 < -4 2 2 622.09 537.86 23.02 o -2 2 2 82.34 90.66 6.96 o 0 2 2 3988.44 3837.41 42.63 o 2 2 2 5702.39 5586.20 59.51 o 4 2 2 56.94 59.97 9.36 o 6 2 2 1400.20 1466.58 33.35 o 8 2 2 234.70 278.77 7.98 o 10 2 2 998.79 897.01 14.56 o 12 2 2 56.01 51.64 4.85 o 14 2 2 72.39 77.20 7.03 o 16 2 2 44.88 40.67 5.08 o -17 3 2 138.17 138.67 8.31 o -15 3 2 246.22 269.05 11.35 o -13 3 2 19.24 9.30 4.95 < -11 3 2 729.42 738.35 15.42 o -9 3 2 3662.71 3788.12 32.15 o -7 3 2 147.33 126.75 10.09 o -5 3 2 3.16 4.66 6.99 < -3 3 2 950.67 902.54 23.23 o -1 3 2 303.37 322.23 10.81 o 1 3 2 989.15 1088.72 25.91 o 3 3 2 2180.29 2165.38 39.32 o 5 3 2 1587.66 1770.01 49.74 o 7 3 2 38.85 34.75 4.19 o 9 3 2 697.80 682.41 12.05 o 11 3 2 250.94 284.31 8.96 o 13 3 2 1184.63 1238.78 19.49 o 15 3 2 353.36 358.52 11.27 o 17 3 2 126.11 89.06 5.92 o -16 4 2 0.33 2.64 2.17 < -14 4 2 552.79 539.95 17.21 o -12 4 2 825.73 852.32 18.31 o -10 4 2 329.76 340.69 9.79 o -8 4 2 539.34 524.24 13.48 o -6 4 2 324.84 318.01 13.38 o -4 4 2 50.40 46.40 6.90 o -2 4 2 591.64 755.58 28.88 o 0 4 2 509.10 508.15 16.01 o 2 4 2 19.15 6.35 8.70 < 4 4 2 117.73 132.37 11.90 o 6 4 2 6.86 6.24 3.96 < 8 4 2 4.86 10.79 3.34 o 10 4 2 9.27 18.82 3.87 o 12 4 2 293.02 296.45 11.49 o 14 4 2 58.14 41.99 5.34 o 16 4 2 25.85 20.20 4.83 o -15 5 2 14.45 6.56 3.63 < -13 5 2 938.25 781.11 18.41 o -11 5 2 124.92 107.63 7.11 o -9 5 2 414.83 339.00 10.62 o -7 5 2 495.45 489.42 13.62 o -5 5 2 837.79 754.78 21.15 o -3 5 2 45.76 61.79 5.69 o -1 5 2 504.21 613.77 15.33 o 1 5 2 476.76 516.13 13.56 o 3 5 2 135.68 107.35 5.67 o 5 5 2 16.93 21.73 4.80 o 7 5 2 811.70 720.45 15.88 o 9 5 2 78.33 74.09 5.98 o 11 5 2 179.90 158.95 8.49 o 13 5 2 311.93 267.91 12.55 o 15 5 2 171.64 150.22 7.74 o -14 6 2 565.98 608.23 16.80 o -12 6 2 3.45 0.68 4.91 < -10 6 2 86.09 68.33 6.58 o -8 6 2 593.45 673.58 16.57 o -6 6 2 1.28 2.03 5.34 < -4 6 2 17.59 26.27 6.56 o -2 6 2 15.95 10.19 3.96 < 0 6 2 8.50 4.52 3.39 < 2 6 2 13.47 17.88 3.67 o 4 6 2 9.91 11.35 4.61 < 6 6 2 472.86 447.21 14.28 o 8 6 2 129.13 123.91 8.38 o 10 6 2 3.08 3.32 4.12 < 12 6 2 351.95 336.33 12.32 o 14 6 2 50.18 45.62 6.36 o -13 7 2 2899.11 3059.01 51.32 o -11 7 2 32.05 26.87 4.49 o -9 7 2 263.54 257.21 10.11 o -7 7 2 120.43 128.91 10.36 o -5 7 2 414.91 398.12 16.97 o -3 7 2 633.71 645.95 21.10 o -1 7 2 93.48 121.87 9.29 o 1 7 2 1198.00 1304.59 27.31 o 3 7 2 286.39 333.47 17.81 o 5 7 2 57.58 52.66 6.57 o 7 7 2 64.13 66.12 7.91 o 9 7 2 22.56 14.60 5.13 < 11 7 2 642.51 651.11 16.37 o 13 7 2 140.40 145.95 9.24 o -10 8 2 1.73 2.42 4.25 < -8 8 2 2.13 3.60 3.56 < -6 8 2 362.45 319.79 12.53 o -4 8 2 93.00 77.44 11.59 o -2 8 2 251.01 239.49 13.30 o 0 8 2 509.70 483.51 18.89 o 2 8 2 224.27 229.30 16.12 o 4 8 2 113.50 133.05 10.70 o 6 8 2 388.63 414.86 12.73 o 8 8 2 14.37 16.36 5.14 o 10 8 2 74.67 61.32 5.10 o -9 9 2 192.94 225.78 13.51 o -7 9 2 18.17 11.66 3.63 o -5 9 2 1141.51 1160.10 21.45 o -3 9 2 0.16 3.01 6.45 < -1 9 2 93.31 90.46 8.05 o 1 9 2 90.74 86.27 10.53 o 3 9 2 293.64 298.89 12.96 o 5 9 2 4.33 4.42 4.31 < 7 9 2 178.65 202.23 9.60 o 9 9 2 105.08 109.81 9.99 o -4 10 2 50.57 48.25 5.98 o -2 10 2 2.49 -0.64 5.06 < 0 10 2 12.29 16.28 6.50 < 2 10 2 7.37 2.64 8.63 < 4 10 2 18.83 28.45 6.54 o -17 1 3 377.54 363.93 12.25 o -15 1 3 155.54 153.75 8.55 o -13 1 3 484.86 479.97 14.22 o -11 1 3 18.01 11.90 4.47 < -9 1 3 53.23 48.57 6.10 o -7 1 3 315.51 235.50 18.69 o -5 1 3 617.98 582.29 22.44 o -3 1 3 1320.46 1175.32 28.28 o -1 1 3 838.69 704.77 13.24 o 1 1 3 19047.00 19470.20 85.57 o 3 1 3 40306.10 40359.70 160.50 o 5 1 3 53.09 31.79 7.49 o 7 1 3 1363.10 1199.49 27.31 o 9 1 3 3640.86 4157.46 30.88 o 11 1 3 760.55 805.89 13.78 o 13 1 3 6.89 7.57 4.13 < 15 1 3 269.29 266.41 10.68 o 17 1 3 4.65 9.52 2.64 o -18 2 3 76.54 77.31 6.61 o -16 2 3 81.49 89.23 7.51 o -14 2 3 0.05 -1.93 5.34 < -12 2 3 885.84 910.82 17.25 o -10 2 3 614.15 678.40 12.26 o -8 2 3 689.31 730.79 18.03 o -6 2 3 587.02 665.77 29.54 o -4 2 3 716.09 687.27 25.59 o -2 2 3 298.92 224.08 11.10 o 0 2 3 253.56 229.67 9.42 o 2 2 3 5579.65 5402.16 59.10 o 4 2 3 12711.70 12201.10 107.20 o 6 2 3 11437.60 11479.10 91.41 o 8 2 3 5903.31 6181.34 31.57 o 10 2 3 210.87 248.31 8.80 o 12 2 3 1479.51 1535.85 21.53 o 14 2 3 75.80 70.79 5.79 o 16 2 3 0.03 2.93 3.32 < -17 3 3 10.92 2.40 3.28 < -15 3 3 277.38 310.24 12.75 o -13 3 3 97.97 104.99 7.95 o -11 3 3 122.78 126.58 9.17 o -9 3 3 262.81 250.74 8.87 o -7 3 3 353.28 313.43 14.72 o -5 3 3 4993.26 5171.89 56.05 o -3 3 3 0.12 6.89 6.37 < -1 3 3 23.42 32.63 4.77 o 1 3 3 311.81 369.95 16.09 o 3 3 3 480.44 596.29 21.69 o 5 3 3 138.88 173.18 18.79 o 7 3 3 4.39 9.52 2.99 o 9 3 3 20.61 16.85 3.25 o 11 3 3 2456.91 2598.07 26.40 o 13 3 3 1971.94 2000.56 24.54 o 15 3 3 171.80 155.94 7.67 o 17 3 3 89.08 76.74 8.38 o -16 4 3 65.06 64.37 4.87 o -14 4 3 27.81 25.21 5.46 o -12 4 3 1.02 3.74 4.66 < -10 4 3 2.96 3.48 4.02 < -8 4 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